9-[1-(3-methylbutyl)piperidin-4-yl]oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one

C22H30N2O2S — CID 42606718

IUPAC9-[1-(3-methylbutyl)piperidin-4-yl]oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one
SMILESCC(C)CCN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)CCSC4)CC1
InChIInChI=1S/C22H30N2O2S/c1-15(2)5-9-24-10-6-16(7-11-24)26-17-3-4-21-19(13-17)18-8-12-27-14-20(18)22(25)23-21/h3-4,13,15-16H,5-12,14H2,1-2H3,(H,23,25)
InChIKeyRIOGGQLIXYALOI-UHFFFAOYSA-N
MW386.56 g/mol
LogP4.21
Rot. Bonds5

About 9-[1-(3-methylbutyl)piperidin-4-yl]oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one

9-[1-(3-methylbutyl)piperidin-4-yl]oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one (PubChem CID 42606718) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is 9-[1-(3-methylbutyl)piperidin-4-yl]oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one.

Molecular Properties

Compound Name9-[1-(3-methylbutyl)piperidin-4-yl]oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one
PubChem CID42606718
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC Name9-[1-(3-methylbutyl)piperidin-4-yl]oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one
SMILESCC(C)CCN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)CCSC4)CC1
InChIInChI=1S/C22H30N2O2S/c1-15(2)5-9-24-10-6-16(7-11-24)26-17-3-4-21-19(13-17)18-8-12-27-14-20(18)22(25)23-21/h3-4,13,15-16H,5-12,14H2,1-2H3,(H,23,25)
InChIKeyRIOGGQLIXYALOI-UHFFFAOYSA-N
XLogP4.21
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[1-(3-methylbutyl)piperidin-4-yl]oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one?
The IUPAC name of 9-[1-(3-methylbutyl)piperidin-4-yl]oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one (CID 42606718) is 9-[1-(3-methylbutyl)piperidin-4-yl]oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one.
What is the SMILES notation for 9-[1-(3-methylbutyl)piperidin-4-yl]oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one?
The canonical SMILES for 9-[1-(3-methylbutyl)piperidin-4-yl]oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one is CC(C)CCN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)CCSC4)CC1.
What is the InChIKey of 9-[1-(3-methylbutyl)piperidin-4-yl]oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one?
The InChIKey is RIOGGQLIXYALOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S/c1-15(2)5-9-24-10-6-16(7-11-24)26-17-3-4-21-19(13-17)18-8-12-27-14-20(18)22(25)23-21/h3-4,13,15-16H,5-12,14H2,1-2H3,(H,23,25).
What are the key properties of 9-[1-(3-methylbutyl)piperidin-4-yl]oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one?
9-[1-(3-methylbutyl)piperidin-4-yl]oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one has a molecular weight of 386.56 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(3-methylbutyl)piperidin-4-yl]oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one is sourced from PubChem (CID 42606718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).